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171_2_355367 Dupes Run TOTOPOL

Structure Data

Name

171_2_355367

Type Code

n/a

Spacegroup

171

P 62

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

27.609

UC volume (Å³)

434.650

avg. TD₁₀

1391

Lattice Parameters

6.318

12.574

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933
VS T1	4.6_{2}.4.10_{18}.6_{2}.10_{3}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_171_2_355367_bgbmin.cif
# energy = 0.987528
#FD = 27.61 T-atoms/1000 Angstroms^3

_cell_length_a           6.3179
_cell_length_b           6.3179
_cell_length_c           12.5737
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62'
_symmetry_Int_Tables_number 171

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.75434 0.67734 0.00000
O O_12_1 0.70980 0.39726 0.05469
O O_12_2 0.27107 0.10494 0.07339
O O_12_3 0.97137 0.28044 0.20593
O O_12_4 0.97263 0.23159 0.00007
Si Si2 0.81126 0.18755 0.09672

_iza_sc_Energy_eV_TO2 = 0.987528

_iza_sc_FrameworkDensity = 27.608558

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933 
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{18}.6_{2}.10_{3}
4.6_{2}.4.10_{18}.6_{2}.10_{3}

#MMJT_TO_anneal_parms 19 6.317893461 12.573677024 0.754337728 0.677343799 0.811264943 0.187547327 0.096723179 0.709803334 0.397262184 0.054693468 0.271071199 0.104943393 0.073393041 0.971374157 0.280444378 0.205927057 0.972630892 0.231593119 0.000071616 0.987527693
# Graph Descriptor
# 171
# 2
# 0 0 
# 4
# 0 0 1
# 0 1 1
# 0 9 1
# 0 25 1